6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one

C9H7NO5 — CID 170549355

IUPAC6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one
SMILESO=C1OCc2cccc([N+](=O)[O-])c2CO1
InChIInChI=1S/C9H7NO5/c11-9-14-4-6-2-1-3-8(10(12)13)7(6)5-15-9/h1-3H,4-5H2
InChIKeySZGAWZWYYOBLAS-UHFFFAOYSA-N
MW209.16 g/mol
LogP1.76
Rot. Bonds1

About 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one

6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one (PubChem CID 170549355) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one.

Molecular Properties

Compound Name6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one
PubChem CID170549355
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one
SMILESO=C1OCc2cccc([N+](=O)[O-])c2CO1
InChIInChI=1S/C9H7NO5/c11-9-14-4-6-2-1-3-8(10(12)13)7(6)5-15-9/h1-3H,4-5H2
InChIKeySZGAWZWYYOBLAS-UHFFFAOYSA-N
XLogP1.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one?
The IUPAC name of 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one (CID 170549355) is 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one.
What is the SMILES notation for 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one?
The canonical SMILES for 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one is O=C1OCc2cccc([N+](=O)[O-])c2CO1.
What is the InChIKey of 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one?
The InChIKey is SZGAWZWYYOBLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-9-14-4-6-2-1-3-8(10(12)13)7(6)5-15-9/h1-3H,4-5H2.
What are the key properties of 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one?
6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one has a molecular weight of 209.16 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,5-dihydro-2,4-benzodioxepin-3-one is sourced from PubChem (CID 170549355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).